Schottky barriers at hexagonal boron nitride/metal interfaces: a first principles study

Abstract

The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h-BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in determining the Schottky barrier height is played by a potential step of between 0.4 and 1.8 eV that is formed at the metal|h-BN interface and effectively lowers the metal work function. If h-BN is physisorbed, as is the case on fcc Cu, Al, Au, Ag and Pt(111) substrates, the interface potential step is described well by a universal function that depends only on the distance separating h-BN from the metal surface. The interface potential step is largest when h-BN is chemisorbed, which is the case for hcp Co and Ti (0001) and for fcc Ni and Pd (111) substrates.

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Cited by in corpus (15)

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• Ohmic contacts to 2D semiconductors through van der Waals bonding
• Van der Waals epitaxy of two-dimensional single-layer h-BN on graphite by molecular beam epitaxy: Electronic properties and band structure
• van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices
• Giant proximity exchange and valley splitting in transition metal dichalcogenide/$h\mathrm{BN}$/(Co, Ni) heterostructures
• First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding
• Large potential steps at weakly interacting metal-insulator interfaces
• Bilayer h-BN Barriers for Tunneling Contacts in Fully-Encapsulated Monolayer $\mathbf{MoS}{\mathbf{e}}_2$ Field-Effect Transistors
• Evidence of Strong Dzyaloshinskii-Moriya Interaction at the Cobalt/Hexagonal Boron Nitride Interface
• Tunneling Spectroscopy of Two-Dimensional Materials Based on Via Contacts
• Studies of two-dimensional material resistive random-access memory by kinetic Monte Carlo simulations
• Vicinal metal surfaces as potential catalysts for phosphorene epitaxial growth
• First-principles computation of boron-nitride-based ultrathin UV-C light emitting diodes